[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate

C14H18N2O6S — CID 102353451

IUPAC[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
SMILESCC(=O)OCC1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O6S/c1-11(17)22-10-13-4-2-3-9-15(13)23(20,21)14-7-5-12(6-8-14)16(18)19/h5-8,13H,2-4,9-10H2,1H3
InChIKeyREWUKKJIFLVPHN-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.70
Rot. Bonds5

About [1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate

[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate (PubChem CID 102353451) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is [1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
PubChem CID102353451
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
SMILESCC(=O)OCC1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O6S/c1-11(17)22-10-13-4-2-3-9-15(13)23(20,21)14-7-5-12(6-8-14)16(18)19/h5-8,13H,2-4,9-10H2,1H3
InChIKeyREWUKKJIFLVPHN-UHFFFAOYSA-N
XLogP1.70
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate
CID 6946056
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 86814097
(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42990335
N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide
CID 7381709
1-(4-nitrophenyl)sulfonyl-N-propylpiperidine-2-carboxamide
CID 42949047
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate
CID 68644141
(2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 51933897
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate
CID 140981307
4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide
CID 60535859
(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105454

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate?
The IUPAC name of [1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate (CID 102353451) is [1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate.
What is the SMILES notation for [1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate?
The canonical SMILES for [1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate is CC(=O)OCC1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate?
The InChIKey is REWUKKJIFLVPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-11(17)22-10-13-4-2-3-9-15(13)23(20,21)14-7-5-12(6-8-14)16(18)19/h5-8,13H,2-4,9-10H2,1H3.
What are the key properties of [1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate?
[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate has a molecular weight of 342.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate is sourced from PubChem (CID 102353451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).